ArticleACS omega2026
Construction of Bituminous Coal Structure via a Molecular Dynamics-Coupled Hybrid Reverse Monte Carlo Approach.
Article in ACS omega, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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5 authors.
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Abstract
Bituminous coal is structurally disordered and chemically heterogeneous, which complicates atomistic construction when models are assembled from representative structural fragments or constrained by limited measurements. Using demineralized, vacuum-dried Shenmu bituminous coal, we developed a molecular dynamics-coupled hybrid reverse Monte Carlo (MD-HRMC) workflow under ReaxFF to construct and validate a three-dimensional periodic atomistic CHONS model containing 10,001 atoms in a 45.6 Å cubic cell (atomic fractions: C 51.27%, H 41.38%, O 6.62%, N 0.53%, and S 0.21%). High-energy synchrotron X-ray total scattering provided an experimental pair distribution function (PDF) as the primary structural constraint, while a ReaxFF-based energetic term penalized chemically implausible local environments. A staged MD-HRMC annealing protocol yielded concurrent stabilization of the PDF misfit and the ReaxFF potential energy, and the resulting model reproduced the experimental PDF over 0-10 Å. An independent comparison with quantitative solid-state
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